Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChiKey
QRVZXIUWEAWTGH-JOCQHMNTSA-N
Route Content Hash
d683d11844baa29e63d319876646c48d1c8e6f69d8ebdf0f8db27ff614c8f18c
Route Signature
01e55ae1fd69918b431a3384ec303d05b1dbdd1ebc2f432aa25d826ce12995d6
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00iy03d919ddmg73b2eb",
"signature": "01e55ae1fd69918b431a3384ec303d05b1dbdd1ebc2f432aa25d826ce12995d6",
"contentHash": "d683d11844baa29e63d319876646c48d1c8e6f69d8ebdf0f8db27ff614c8f18c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00iy03d819ddr5qndw2b",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00257",
"moleculeId": "zrqzjeta9fmblh83jo1i8z81",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zrqzjeta9fmblh83jo1i8z81",
"inchikey": "QRVZXIUWEAWTGH-JOCQHMNTSA-N",
"smiles": "CCc1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CC#N)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00iz03da19ddz2j39n0w",
"routeId": "cmisc00iy03d919ddmg73b2eb",
"moleculeId": "zrqzjeta9fmblh83jo1i8z81",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09181271B2;0833;1692000\",\"rsmi\":\"CCO[C:3](OCC)(OCC)[CH2:2][CH3:1].[NH2:4][c:5]1[cH:6][n:7][c:8]2[cH:9][cH:10][s:11][c:12]2[c:13]1[NH:14][C@H:15]1[CH2:16][CH2:17][C@H:18]([CH2:19][C:20]#[N:21])[CH2:22][CH2:23]1>CC(=O)O.CO>[CH3:1][CH2:2][c:3]1[n:4][c:5]2[cH:6][n:7][c:8]3[cH:9][cH:10][s:11][c:12]3[c:13]2[n:14]1[C@H:15]1[CH2:16][CH2:17][C@H:18]([CH2:19][C:20]#[N:21])[CH2:22][CH2:23]1\"}",
"molecule": {
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"inchikey": "QRVZXIUWEAWTGH-JOCQHMNTSA-N",
"smiles": "CCc1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CC#N)CC1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US09181271B2;0598;1691851\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[c:9]([NH:8][C@H:7]2[CH2:6][CH2:5][C@H:4]([CH2:3][C:2]#[N:1])[CH2:20][CH2:19]2)[c:10]2[s:11][cH:12][cH:13][c:14]2[n:15][cH:16]1>CO.[Pd]>[N:1]#[C:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([NH:8][c:9]2[c:10]3[s:11][cH:12][cH:13][c:14]3[n:15][cH:16][c:17]2[NH2:18])[CH2:19][CH2:20]1\"}",
"molecule": {
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"inchikey": "KZXWSIPGMMXBAS-XYPYZODXSA-N",
"smiles": "N#CC[C@H]1CC[C@H](Nc2c(N)cnc3ccsc23)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US09181271B2;0596;1691850\",\"rsmi\":\"CS(=O)(=O)O[CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([NH:8][c:9]2[c:10]3[s:11][cH:12][cH:13][c:14]3[n:15][cH:16][c:17]2[N+:18](=[O:19])[O-:20])[CH2:21][CH2:22]1.[N:1]#[CH:2]>CCOC(C)=O.CS(C)=O.[Na+]>[N:1]#[C:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([NH:8][c:9]2[c:10]3[s:11][cH:12][cH:13][c:14]3[n:15][cH:16][c:17]2[N+:18](=[O:19])[O-:20])[CH2:21][CH2:22]1\"}",
"molecule": {
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},
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"molecule": {
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"smiles": "C#N"
},
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{
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"metadata": "{\"ID\":\"US09181271B2;0594;1691849\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][C@H:7]1[CH2:8][CH2:9][C@H:10]([NH:11][c:12]2[c:13]3[s:14][cH:15][cH:16][c:17]3[n:18][cH:19][c:20]2[N+:21](=[O:22])[O-:23])[CH2:24][CH2:25]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][C@H:7]1[CH2:8][CH2:9][C@H:10]([NH:11][c:12]2[c:13]3[s:14][cH:15][cH:16][c:17]3[n:18][cH:19][c:20]2[N+:21](=[O:22])[O-:23])[CH2:24][CH2:25]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US09181271B2;0592;1691848\",\"rsmi\":\"Cl[c:12]1[c:4]([N+:2](=[O:1])[O-:3])[cH:5][n:6][c:7]2[cH:8][cH:9][s:10][c:11]21.[NH2:13][C@H:14]1[CH2:15][CH2:16][C@H:17]([CH2:18][OH:19])[CH2:20][CH2:21]1>CC(C)O.CCN(C(C)C)C(C)C>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6][c:7]2[cH:8][cH:9][s:10][c:11]2[c:12]1[NH:13][C@H:14]1[CH2:15][CH2:16][C@H:17]([CH2:18][OH:19])[CH2:20][CH2:21]1\"}",
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{
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"metadata": "{\"ID\":\"US09181271B2;0584;1691844\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:13].O[c:12]1[c:4]([N+:2](=[O:1])[O-:3])[cH:5][n:6][c:7]2[cH:8][cH:9][s:10][c:11]21>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6][c:7]2[cH:8][cH:9][s:10][c:11]2[c:12]1[Cl:13]\"}",
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}
]
}
]
}
}